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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Material property characterization of 3D printed polypropylene wood plastic composites

Abstract Wood flour (WF) at 10 wt.% and 20 wt.% loadings was used as a reinforcing filler to enhance the applicability of polypropylene (PP) for 3D printing. After performing printability tests of PP wood plastic composites (WPCs), the mechanical properties of both injection‐molded and 3D‐printed PP WPC specimens were explored. Test specimens were prepared from 3D printed hexagons for analyzing the mechanical properties. Adding WF to neat PP increased the storage modulus and the glass transition temperature while decreasing the degree of crystallinity and the coefficient of thermal expansion, while enhancing the printability of neat PP. The tensile strength, tensile modulus of elasticity, flexural strength, and flexural modulus of elasticity of injection‐molded neat PP improved by up to 21%, 59%, 30%, and 56%, respectively, with 20 wt.% WF. However, the impact strength of injection‐molded neat PP decreased by 85%, with 20 wt.% WF. After 3D printing, the tensile strength and tensile modulus of elasticity of printed neat PP increased by up to 84% and 60%, respectively, with 20 wt.% WF. The flexural strength and flexural modulus of elasticity of neat printed PP remained unchanged compared to those of PP filled with 20 wt.% WF, while the impact strength decreased by 87%. Highlights WF was used as a reinforcement in polypropylene designed for 3D printing A pilot‐scale, pellet‐fed 3D printer was used to print hollow hexagons, and then test specimens were fabricated from these hexagons for mechanical properties The tensile and flexural properties of 3D printed neat polypropylene improved, while the impact strength decreased after adding 20 wt.% WF to the neat PP.

Hwang, Sungjun↗
DOE OSTI2026

Adaptive optical correction for in vivo two-photon fluorescence microscopy with neural fields

Adaptive optics restore ideal imaging performance in complex samples by measuring and correcting optical aberrations but often require custom-built microscopes with carefully aligned wavefront sensing/shaping devices and can be susceptible to sample motion. Here we describe NeAT, a computational framework using neural fields for adaptive optics two-photon fluorescence microscopy. NeAT estimates wavefront aberration and recovers sample structure from a 3D image stack without requiring external datasets for training. Incorporating motion correction in learning and correcting conjugation errors commonly found in commercial microscopes, NeAT is designed for deployment in biological laboratories for in vivo imaging. We validate NeAT’s performance using a custom-built microscope with a wavefront sensor under varying signal-to-noise ratios, aberration and motion conditions. With a commercial microscope, we demonstrate real-time aberration correction for in vivo morphological and functional imaging in the living mouse brain, with NeAT improving the signal and accuracy of glutamate and calcium imaging of synapses and neurons.

Kang, Iksung↗
DOE OSTI2026

Engineering mechanical and thermomechanical performance in additive manufacturing–Compression molded composites through multiplexed extrusion

Traditional extrusion-based additive manufacturing is limited to single material systems, restricting the multifunctional properties of composites. For this work to overcome this limitation, multiplexed additive manufacturing–compression molding (AM-CM) was employed to fabricate multi-material thermoplastic composites with spatially tailored architectures. Neat acrylonitrile butadiene styrene (ABS) and 20 wt% carbon-fiber reinforced ABS (CF-ABS) were co-extruded through a core–sheath nozzle to produce hybrid composites with neat ABS as sheath (30-50 wt%) and CF-ABS as core (50 – 70 wt%). The results show that the hybrid composites have balance of mechanical and thermomechanical performance. The tensile strength and modulus of hybrid composites exhibited a 61–95% and 173–473% increase compared to neat ABS with increases in CF-ABS content whereas the impact resistance improved by 41% compared to CF-ABS at 50 wt% ABS. Additionally, hybrid composites showed significant reduction (54 - 70%) in creep strain at 100 °C compared to neat ABS. These findings demonstrate that multiplexed AM-CM enables tunable structure–property relationships, reducing CF-ABS usage up to 50 wt% while maintaining balanced stiffness, toughness, and creep resistance.

Additive manufacturing↗
DOE OSTI2024

Examining the Reactions of Ethanolamine’s Thermal Degradation Compounds in Carbon Capture through 1 H NMR and 13 C NMR

In amine scrubbing carbon capture, concerns about amine solvent degradation include whether it can affect the ability of the solvent to capture CO 2 . This study examines the interactions between the three most reported monoethanolamine (MEA) thermal degradation compounds namely, oxazolidine-2-one (OZD), N-(2-hydroxyethyl)-ethylenediamine (HEEDA), and N-(2- hydroxyethyl)-imidazoline-2-one (HEIA) with CO 2 in the presence and absence of MEA. We compared 1 H NMR, 13 C NMR, and heteronuclear single-quantum coherence (HSQC) NMR for neat OZD, HEEDA, and HEIA samples with CO 2 -loaded samples to observe changes in protonation and unique carbamate species formation. We found that OZD and HEIA did not directly react with CO 2 or undergo proton shifting based on our comparison of the neat OZD and HEIA samples with CO 2 -loaded spectra. However, we observed that the OZD can protonate when sparged with CO 2 in the presence of MEA, which suggests that the OZD acts as an intermediate. The NMR spectra for HEEDA indicated that HEEDA directly reacts with CO 2 at both amino groups and can protonate. In the presence of MEA, HEEDA and MEA can act like a solvent blend, resulting in multiple carbamates forming within the solvent. The neat HEIA spectrum, compared with CO 2 -loaded HEIA spectra, revealed similar results as OZD, where it does not react with CO 2 or protonate directly. However, HEIA does not protonate in the presence of MEA. These degradation compound reactions can increase the number of general equilibrium reactions during carbon capture and impact the model MEA solvent. This work helps provide a more complete picture of the reactions as the solvent degrades. Although this study examines CO 2 effects on thermal degradation products for MEA, other amines such as piperazine or 1- amino-3-propanol will degrade, and the degradation may speciate similarly with CO 2 . Furthermore, this study can impact and improve process models by assessing the degradation compounds’ reactions with CO 2 and potentially incorporating them into the model based on a neat solvent.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Analyzing the Impact of Future Weather Data on Energy Consumption in Weatherization Assistant

This study supports the mission of the U.S. Department of Energy’s Weatherization Assistance Program (WAP), which aims to increase the energy efficiency of dwellings and reduce their total residential expenditures. Specifically, we examine how projected future climate conditions may affect residential building energy performance by integrating future weather data into the National Energy Audit Tool (NEAT). Since WAP evaluates the cost-effectiveness of retrofit measures over lifespans of up to 30 years, accounting for evolving climate conditions is increasingly important. To reflect future household energy demands, this study replaces historically based Typical Meteorological Year (TMY3) weather inputs with Future Typical Meteorological Year (fTMY) datasets derived from global climate model (GCM) projections. A simulation-based framework was established to enable NEAT analysis under future weather conditions. This workflow involves converting EPW-format weather files into JSON inputs compatible with NEAT and generating degree-hour metrics needed for load calculations. The fTMY dataset used in this study was developed by Oak Ridge National Laboratory through downscaling of six GCMs under different emission scenarios and covers the period from 2020 to 2100. In contrast, the TMY3 dataset is based on historical weather data from 1961 to 1990. Simulations were conducted for benchmark single-family prototype buildings across ASHRAE climate zones 1–7, which cover all regions of the U.S. except the subarctic Zone 8 in northern Alaska, evaluating both heating and cooling loads under TMY3 and fTMY conditions. Four foundation types were tested, while heating systems were standardized, as NEAT does not differentiate thermal energy load by HVAC system type in its load calculations. Results show that fTMY weather input consistently yield lower heating loads and higher cooling loads across most locations, aligning with expected climate warming trends. Notably, colder regions such as zones 6A, 6B, and 7 experience marked reductions in heating load, while warmer and transitional zones, such as 2A (Lufkin, TX) and 3C (San Francisco, CA), have substantial increases in cooling loads. Although this study does not directly assess the performance of retrofit measures under future climate conditions, it provides a critical foundation for doing so. By quantifying shifts in baseline (i.e., pre-retrofit case) energy loads between historical and future weather files, the study highlights the importance of integrating climate-responsive data into audit tools. These findings will inform future efforts to evaluate the long-term effectiveness and cost-effectiveness of weatherization measures under changing climate conditions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Melt compounding of spray-dried cellulose nanofibrils/polypropylene and their application in 3D printing

Abstract Micro- and nano-scale cellulosic fillers exhibit excellent dispersion and distribution within a thermoplastic matrix during the process of melt compounding or injection molding. In this study, spray-dried cellulose nanofiber (SDCNF) powders were manufactured using a pilot-scale rotating disk atomizer spray dryer. Bleached Kraft pulp (BKP), unbleached Kraft pulp (UKP), and old corrugated cardboard pulp (OCC) fibrillated at a fines level of 90% were used as feedstock materials for spray-drying. BKP-, UKP-, and OCC- SDCNFs were compounded with polypropylene using a twin screw co-rotating extruder. Maleic anhydride grafted polypropylene (MAPP) was used as a coupling agent in the composite formulations. The tensile, flexural, and impact properties of SDCNF-filled PP composites increased at 10 wt% SDCNF loading. The presence of SDCNFs in the PP matrix resulted in faster crystallization and a 12% reduction in the degree of crystallinity of the neat PP. The coefficient of thermal expansion (CTE) of neat PP was reduced by up to 31% attributable to the presence of the SDCNFs. Application of the SDCNF-reinforced PP composites in 3D printing reduced the shrinkage rate of the printed neat PP by 39%, and the printability of the PP was significantly improved with the addition of the SDCNFs.

Materials Science↗
DOE OSTI2020

High-performance molded composites using additively manufactured preforms with controlled fiber and pore morphology

Here, large-scale multimaterial preforms produced by additive manufacturing (AM) underwent compression molding (CM) to produce high-performance thermoplastic composites reinforced with short carbon fibers. AM and CM techniques were integrated to control the fiber orientation (microstructure) and to reduce void content for the improved mechanical performance of the composite. The new integrated manufacturing technique is termed “additive manufacturing-compression molding” (AM-CM). For the present study, the most common materials were used for large-scale printing, i.e., acrylonitrile butadiene styrene (ABS), carbon fiber (CF)–filled ABS (CF/ABS) and glass fiber (GF)–filled ABS (GF/ABS). Three different manufacturing processes; (a) AM (b) extrusion compression molding (ECM), and (c) AM-CM were used to prepare four different panel configurations: (1) neat ABS, (2) CF/ABS, (3) overmold (CF/ABS over neat ABS), and (4) sandwich (neat ABS between two CF/ABS layers). The mechanical properties (tensile and flexural strength and modulus, and Izod impact energy) of samples prepared via all three manufacturing processes were compared. X-ray microcomputer tomography was employed to evaluate the fiber orientation distribution and the volumetric porosity content. The preform maintained high fiber alignment (≈ 82% of fibers within the range of 0–20° in the deposition direction), and the volumetric porosity was reduced by 50% from 3.79% to 1.91% after compression. The alignment of long pores along the deposition direction was also observed. The mechanical properties are discussed with correlation to the fiber alignment and void content in the samples. CF/ABS samples prepared by AM-CM showed significant improvement of 11.15%, 35.27%, 28.6%, and 74.3% in the tensile strength, tensile modulus, flexural strength, and flexural modulus, respectively, when compared with samples prepared by ECM. Unique aspects of this study are the demonstration of large-scale multimaterial AM and the use of multimaterials as preforms to make high-performance composites.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Validation of Octane Hyperboosting Phenomenon in Prenol and Structurally Related Olefinic Alcohols

Hyperboosting is a recently discovered phenomenon in which the research octane number (RON) of a blend is higher than both the neat blendstock and the neat fuel it was blended into. RON is a measure of a fuel's resistance to knock, and knock is a cause of engine inefficiency. Blends which exhibit hyperboosting are blends in which an overall improvement in engine efficiency may be expected. The first discovery of hyperboosting came from blending experiments in which prenol was blended into several different base fuels. Here, ignition delay time (IDT) measurements taken using a commercially available constant volume combustion chamber called the Advanced Fuel Ignition Delay Analyzer (AFIDA) are presented. The data show that some prenol blends have longer IDTs (lower reactivity) than either neat prenol or the base fuel, providing further evidence of hyperboosting. Additionally, more blending data is presented in which the base fuel is varied, which allows for a better understanding of hyperboosting sensitivity to chemical classes. The data indicate that aromatics may inhibit, and branched alkanes may enhance the magnitude of hyperboosting observed. Enthalpy of vaporization estimates are also given for several molecules which are blended into a 4-component surrogate. These estimates are derived from Equation of State simulations and reveal that there is no observable correlation between hyperboosting and enthalpy of vaporization. Blending data for molecules which share structural similarities with prenol are also presented. Structure property relationships are suggested, in which the double bond motif of prenol seems to play an important role in hyperboosting. This may help to understand hyperboosting and its underlying mechanism. Lastly, blending curves of surrogate blends with prenol experienced hyperboosting under lean (Homogeneous Charged Compression Ignition-HCCI) operating conditions, which validates that hyperboosting is not an artifact of the octane test methods, but inherent to the properties of prenol.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning

Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.

Fourier transform infrared spectroscopy↗
DOE OSTI2025

Quantifying Impacts of Biomass Pelletization on Fast Pyrolysis Using a Single-Particle Reactor, X-ray Computed Tomography, and Computational Modeling

The pore structure and density of lignocellulosic feedstocks dictate intraparticle transport phenomena and thereby play an important role in thermochemical conversion processes such as fast pyrolysis for biofuel and biochemical production. Variations in microstructure are inherent from different biomass species and can be introduced by preprocessing techniques such as cutting and pelletization. Morphological changes also occur during conversion and lead to vastly different pore structures and behavior during pyrolysis, which impact required conversion times and product distributions. The current work presents a comprehensive comparison of fast pyrolysis of neat and pelletized pine feedstocks, which includes single-particle experiments, modeling, and 3D imaging by X-ray computed tomography (XCT). The particle-scale model included anisotropic heat and mass transport in a shrinking particle with pyrolysis reactions based on the CRECK mechanism with boundary conditions informed by reactor-scale simulations of the single-particle reactor. The models were validated by measurements of the temperature and mass loss from single-particle pyrolysis experiments of neat and pelletized pine. Quantitative analysis of XCT geometries revealed that pyrolytic conversion yielded chars with increased porosity and permeability compared to the unpyrolyzed materials, along with decreased tortuosity and anisotropy. Pelletization of the pine feedstock resulted in a much denser, less permeable material, which converted slower and produced more residual char after pyrolysis compared to neat pine. The results from particle modeling revealed that accounting for the dynamic and anisotropic heat and mass transport caused by differences in pore structure is critical to achieving agreement with experimental results. Overall, this study highlights the dramatic differences in conversion behavior imparted by pelletization and the importance of capturing microstructural attributes in computational models to guide the design and optimization of pyrolysis processes for specific biomass feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2023

Functionalized Silicon Particles for Enhanced Half- and Full-Cell Cycling of Si-Based Li-Ion Batteries

Vinylene carbonate (VC) and polyethylene oxide (PEO) have been investigated as functional agents that mimic the solid electrolyte interphase (SEI) chemistry of silicon (Si). VC and PEO are known to contribute to the stability of Si-based lithium-ion batteries as an electrolyte additive and as a SEI component, respectively. In this work, covalent surface functionalization was achieved via a facile route, which involves ball-milling the Si particles with sacrificial VC and PEO. Thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), and magic angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy indicate that the additives are strongly bound to Si. In particular, MAS NMR shows Si–R or Si–O–R groups, which confirm functionalization of the Si after milling in VC or PEO. Particle size analysis by dynamic light scattering reveals that the additives facilitate particle size reduction and that the functionalized particles result in more stable dispersions based on zeta potential measurements. Raman mapping of the electrodes fabricated from the VC and PEO-coated active material with a polyacrylic acid (PAA) binder reveals a more homogenous distribution of Si and the carbon conductive additive compared to the electrodes prepared from the neat Si. Furthermore, the VC-milled Si strikingly exhibited the highest capacity in both half- and full-cell configurations, with more than 200 mAh g –1 measured capacity compared to the neat Si in the half-cell format. This is linked to an improved electrode processing based on the Raman and zeta potential measurements as well as a thinner SEI (with more organic components for the functionalized Si relative to the neat Si) based on XPS analysis of the cycled electrodes. In conclusion, the effect of binder was also investigated by comparing PAA with P84 (polyimide type), where an increased capacity is observed in the latter case.

25 ENERGY STORAGE↗
DOE OSTI2024

Demonstrating resonant ultrasound spectroscopy as a viable technique to characterize thermally conditioned high explosive materials

We present results of resonant ultrasound spectroscopy (RUS) measurements applied to granular high explosive materials at different bulk pressing densities and degree of thermal conditioning. The material chosen in this study is a ubiquitously used explosive material known as pentaerythritol tetranitrate (PETN), which is used commercially in civil and defense applications both as a binderized plastic bonded explosive material and an unbinderized neat material. However, changes in granular PETN bulk elastic properties due to thermal conditioning, which could have implications for better understanding environmental aging-related effects, have not been well studied even though it is believed that elasticity may play an important role in explosive material initiation mechanisms. Furthermore, monitoring elastic property changes in granular explosive pressings has not yet been demonstrated using RUS, which is an appealing non-destructive characterization tool that requires only dry point contact with the explosive material. To this end, we report the first study using RUS to quantify the elastic properties of binderized and neat PETN pressings as well as to quantify changes in elastic properties as a function of both thermal conditioning and bulk pressing density. Elastic stiffness coefficients, sometimes more commonly referred to as elastic constants, calculated from the RUS measurements on the different PETN-based materials show a significant increase for the post-conditioned samples compared to the pre-conditioned samples. This trend of increasing elastic properties with thermal conditioning was consistent for different density pressings, different thermal exposure conditions, and even different neat PETN pressings of differing average crystal sizes and/or specific surface areas.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Laminar Burning Speed Measurements of Hydrogen/Natural Gas Mixtures

Abstract To address the shortage of fossil fuels and the environmental impact of exhaust emissions, research efforts in combustion seek to identify candidates for sustainable fuels. Hydrogen is an example, from which water is produced as the main combustion product. However, when used as neat hydrogen, it is very difficult to control hydrogen combustion due to its high flame speed, pre-ignition propensity, and flashback characteristics. One method to control hydrogen combustion is to blend it with a well-established fuel. Natural gas is a common fuel for use in engines or gas turbines. Natural gas is characterized by slow flame speeds and poor lean-burn ability; thus, engine power is decreased in the lean-burn region. Consequently, natural gas engines are typically operated at stoichiometric conditions to maximize output. Blending hydrogen to natural gas has several advantages: (i) Control of hydrogen’s ignition characteristics, (ii) extension of Natural gas’s lower flammability limit — making it easier to ignite, and (iii) reduced greenhouse gas emissions. In this study, the laminar burning speed (LBS) for neat natural gas and natural gas/hydrogen mixtures at 5 atm and 296 K were measured. Schlieren optical imaging was utilized to validate laminar flame conditions and further investigate the structure of natural gas/hydrogen flames. Results indicate that replacing 50% of natural gas with hydrogen increases the peak laminar burning velocity by a factor of ∼1.6 times. LBS simulations were conducted with NUI 1.1 and UCF NG/H2 mechanisms; Predictions by both mechanisms were found to be satisfactory for neat NG mixtures. However, for 50% NG/ 50% H2 mixture, the true LBS for fuel-lean conditions was under-predicted by both models, while predictions for fuel-rich conditions were satisfactory. Additionally, a literature review and similar experimental analysis will be performed for methane, ammonia, and hydrogen fuel blends to better understand the combustion phenomena of natural gas fuels.

Yovino, Louis↗
DOE OSTI2021

Orientational Ordering within Semiconducting Polymer Fibrils

Abstract Due to a general paucity of suitable characterization methods, the internal orientational ordering of polymer fibrils has rarely been measured despite its importance particularly for semi‐conducting polymers. An emerging tool with sensitivity to bond orientation is polarized resonant soft X‐ray scattering (P‐RSoXS). Here, P‐RSoXS reveals the molecular arrangement within fibrils (if type I or type II fibrils), the extent of orientation in the fibril crystal, and an explicit crystal‐amorphous interphase. Neat films as well as binary blends with a fullerene derivative are characterized for three different polymers, that are prototypical materials widely used in organic electronics applications. Anisotropic P‐RSoXS patterns reveal two different fibril types. Analysis of the q ‐dependence of the anisotropy from simulated and experimental scattering patterns reveal that neat polymer fibrillar systems likely comprise more than two phases, with the third phase in addition to crystal and amorphous likely being an interphase with distinct density and orientation. Intriguingly, the fibril type correlates to the H‐ or J‐aggregation signature in ultraviolet‐visible (UV–vis) spectroscopy, revealing insight into the fibril formation. Together, the results will open the door to develop more sophisticated structure‐function relationships between chemical design, fibril type, formation pathways and kinetics, interfacial ordering, and eventually device functions.

Mukherjee, Subhrangsu↗
DOE OSTI2021

Engineering the Interlayer Spacing by Pre-Intercalation for High Performance Supercapacitor MXene Electrodes in Room Temperature Ionic Liquid

MXenes exhibit excellent capacitance at high scan rates in sulfuric acid aqueous electrolytes, but the narrow potential window of aqueous electrolytes limits the energy density. Organic electrolytes and room-temperature ionic liquids (RTILs) can provide higher potential windows, leading to higher energy density. The large cation size of RTIL hinders its intercalation in-between the layers of MXene limiting the specific capacitance in comparison to aqueous electrolytes. In this work, different chain lengths alkylammonium (AA) cations are intercalated into Ti 3 C 2 T x , producing variation of MXene interlayer spacings (d-spacing). AA-cation-intercalated Ti 3 C 2 T x (AA-Ti 3 C 2 ), exhibits higher specific capacitances, and cycling stabilities than pristine Ti 3 C 2 T x in 1 m 1-ethly-3-methylimidazolium bis-(trifluoromethylsulfonyl)-imide (EMIMTFSI) in acetonitrile and neat EMIMTFSI RTIL electrolytes. Pre-intercalated MXene with an interlayer spacing of ≈2.2 nm, can deliver a large specific capacitance of 257 F g –1 (1428 mF cm –2 and 492 F cm –3 ) in neat EMIMTFSI electrolyte leading to high energy density. Quasi elastic neutron scattering and electrochemical impedance spectroscopy are used to study the dynamics of confined RTIL in pre-intercalated MXene. Furthermore, molecular dynamics simulations suggest significant differences in the structures of RTIL ions and AA cations inside the Ti 3 C 2 T x interlayer, providing insights into the differences in the observed electrochemical behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accessing Transient Isomers in the Photoreaction of Metastable‐State Photoacid

The photoreaction of a metastable‐state photoacid (mPAH) generally involves multiple isomers with various connected pathways of photoinduced structural changes during a single reaction cycle. However, only a limited number of isomers have been identified experimentally so far owing to the inherent complexity in combination with the presence of various competing electronic and vibrational processes, as well as the constantly varying interactions between mPAH isomers and solvent molecules. Here, in this work, an optical spectroscopic study on a benzimidazole‐based mPAH, a novel photoacid using benzimidazole as the structural moiety with the active proton, is reported. Through measurements of linear absorption and steady‐state fluorescence in neat solvents and binary mixtures, a pronounced effect of neat water and its binary mixture with glycerol is discovered on the photoreaction of this benzimidazole‐mPAH, manifested by the remarkably distinct spectral responses to irradiation from that observed for an organic solution under identical conditions. Measurements of time‐ and frequency‐resolved fluorescence emission further enable to access transient isomers and the associated spectral characteristics from other competing electronic excited‐state relaxation processes. Spectral deconvolution analysis and time‐dependent density functional theory calculations are applied to separate distinct spectral components and access their potential origin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7

We report the dielectric constant of 1 M LiPF 6 in EC:EMC 3:7 w/w (ethylene carbonate/ethyl methyl carbonate) in addition to neat EC:EMC 3:7 w/w. Using three Debye relaxations, the static permittivity value, or dielectric constant, is extrapolated to 18.5, which is compared to 18.7 for the neat solvent mixture. The EC solvent is found to strongly coordinate with the Li + cations of the salt, which results in a loss of dielectric contribution to the electrolyte. However, the small amplitude and large uncertainty in relaxation frequency for EMC cloud definitive identification of the Li + solvation shell. Importantly, the loss of the free EC permittivity contribution due to Li + solvation is almost completely balanced by the positive contribution of the associated LiPF 6 salt, demonstrating that a significant quantity of dipolar ion pairs exists in 1 M LiPF 6 in EC:EMC 3:7.

25 ENERGY STORAGE↗
DOE OSTI2020

On the Use of Surfactant-Complexed Chitosan for Toughening 3D Printed Polymethacrylate Composites

This work reports a simple approach to prepare toughened 3D-printed polymethacrylate (PMA) composites using surfactant-modified chitosan (SMCS) particles at loadings between 2–10 wt%. Chitosan (CS) is modified with anionic surfactant, sodium dodecyl sulfate, via ionic complexation to facilitate compatibility and dispersion of CS to PMA matrix by non-covalent interactions between the components. The study successfully demonstrates high-accuracy 3D printing of composites with significant improvements in the overall mechanical properties. The composite with the best loading of 8 wt% SMCS shows a tensile modulus of 1.23 ± 0.05 GPa, a tensile strength at 49.8 ± 0.96 MPa, a yield stress at 33.3 ± 1.48 MPa, and a strain-at-ailure 10.3 ± 0.61%, which are 45%, 40%, 32%, and 68% higher than neat PMA, respectively. This provides a significant improvement in toughness at 4.92 ± 0.55 MJ m -3 for the composite, 184% higher than that of neat PMA. The marked increase in toughness is due to enhanced filler-matrix interactions which improve the ability of the 3D printed composite to absorb energy under tensile load. The results from this work provide new understandings into the strategies for design and preparation of stereolithography 3D printed materials reinforced with toughening fillers from renewable resources.

36 MATERIALS SCIENCE↗